Information card for entry 2103076

Structure parameters

• Formula: C2 H4 N4 O4
• Calculated formula: C2 H4 N4 O4
• SMILES: C(=C(N)N)(N(=O)=O)N(=O)=O
• Title of publication: Charge-density studies of energetic materials: CL-20 and FOX-7
• Authors of publication: Meents, Alke; Dittrich, Birger; Thome, Volker; Johnas, Simone K.; Weckert, Edgar
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: 42 - 49
• a: 6.922 ± 0.001 Å
• b: 6.501 ± 0.001 Å
• c: 11.262 ± 0.001 Å
• α: 90°
• β: 90.485 ± 0.001°
• γ: 90°
• Cell volume: 506.77 ± 0.12 ų
• Cell temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for all reflections included in the refinement: 0.0266
• Goodness-of-fit parameter for all reflections included in the refinement: 2.0511
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No